From e8aa3011d82670c50a7da3b8220de14cedc9ebbc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 1 Dec 2021 20:09:42 +0100 Subject: [PATCH] Add picture and abstract for Grotjahn publication --- .../data/publis/10/1063/5/0063751/abstract.html | 1 + .../data/publis/10/1063/5/0063751/picture.jpeg | Bin 0 -> 47002 bytes 2 files changed, 1 insertion(+) create mode 100644 static/data/publis/10/1063/5/0063751/abstract.html create mode 100644 static/data/publis/10/1063/5/0063751/picture.jpeg diff --git a/static/data/publis/10/1063/5/0063751/abstract.html b/static/data/publis/10/1063/5/0063751/abstract.html new file mode 100644 index 00000000..0ef7fb6e --- /dev/null +++ b/static/data/publis/10/1063/5/0063751/abstract.html @@ -0,0 +1 @@ +The performance of various hybrid density functionals is assessed for 105 singlet and 105 corresponding triplet vertical excitation energies from the QUEST database. The overall lowest mean absolute error is obtained with the local hybrid (LH) functional LH12ct-SsirPW92 with individual errors of 0.11 eV (0.11 eV) for singlet (triplet) n → π* excitations and 0.29 eV (0.17 eV) for ππ* excitations. This is slightly better than with the overall best performing global hybrid M06-2X [n → π*: 0.13 eV (0.17 eV), ππ*: 0.30 eV (0.20 eV)], while most other global and range-separated hybrids and some LHs suffer from the “triplet problem” of time-dependent density functional theory. This is exemplified by correlating the errors for singlet and triplet excitations on a state-by-state basis. The excellent performance of LHs based on a common local mixing function, i.e., an LMF constructed from the spin-summed rather than the spin-resolved semilocal quantities, is systematically investigated by the introduction of a spin-channel interpolation scheme that allows us to continuously modulate the fraction of opposite-spin terms used in the LMF. The correlation of triplet and singlet errors is systematically improved for the n → π* excitations when larger fractions of the opposite-spin-channel are used in the LMF, whereas this effect is limited for the ππ* excitations. This strongly supports a previously made hypothesis that attributes the excellent performance of LHs based on a common LMF to cross-spin-channel nondynamical correlation terms. \ No newline at end of file diff --git a/static/data/publis/10/1063/5/0063751/picture.jpeg b/static/data/publis/10/1063/5/0063751/picture.jpeg new file mode 100644 index 0000000000000000000000000000000000000000..0af5ed007898766f2758e18f5051451716dbd766 GIT binary patch literal 47002 zcmX_n1yGcK+cnM7yMVN?OC#MWoq~X+^*FulI(_fq90m)iWHyyz4%<30FF`(La1f-O6%2ur&h5=Lpg z{+&+1(fB8aR=tR+Q&GqYi?n6ub&z25!+B7-?|JbS8T-clk)Pkhx0nc5p95ft+u%&A<7B2>h}qq%+hulpk0Bm0ls+r8Y7&>nHH1?dHyzZn21~B41`v3!u1-Yz ze)5R0WTpd6A|6qLmRuKX9r_`mxQA|YCf{u~rSv?mx@ZieP$A7DwsySk2*cC??5A0m zk;ko+1$iy)83uI`NHhbN>e}uPIus;sCZzFK9xmzzxonC{Ybh3YRNY?a5)t0a)V031 z(4@Xw#U!A<84ty`bBxdVTs}w0k!l z1}2q5`>NW*rrMxSzC`cqNNtMz4i(&xL(kc!q-^}x!5F83q|I3X0%RExQX_9i$TRy} z0-rxJL6j?3y>hw70*rHTsVRpM`@3FyT;DA%-|tXz2#IYx;Dp>Vqq6KgsN*d2@s9TD 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